/*************************************************************************** sw.h ------------------- W. Michael Brown (ORNL) Class for acceleration of the sw pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : Tue March 26, 2013 email : brownw@ornl.gov ***************************************************************************/ #ifndef LAL_SW_H #define LAL_SW_H #include "lal_base_three.h" namespace LAMMPS_AL { template class SW : public BaseThree { public: SW(); ~SW(); /// Clear any previous data and set up for a new LAMMPS run /** \param max_nbors initial number of rows in the neighbor matrix * \param cell_size cutoff + skin * \param gpu_split fraction of particles handled by device * * Returns: * - 0 if successfull * - -1 if fix gpu not found * - -3 if there is an out of memory error * - -4 if the GPU library was not compiled for GPU * - -5 Double precision is not supported on card **/ int init(const int ntypes, const int nlocal, const int nall, const int max_nbors, const double cell_size, const double gpu_split, FILE *screen, int* host_map, const int nelements, int*** host_elem2param, const int nparams, const double* epsilon, const double* sigma, const double* lambda, const double* gamma, const double* costheta, const double* biga, const double* bigb, const double* powerp, const double* powerq, const double* cut, const double* cutsq); /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); /// Returns memory usage on device per atom int bytes_per_atom(const int max_nbors) const; /// Total host memory used by library for pair style double host_memory_usage() const; // --------------------------- TYPE DATA -------------------------- /// If atom type constants fit in shared memory, use fast kernels bool shared_types; /// Number of atom types int _lj_types; /// sw1.x = epsilon, sw1.y = sigma, sw1.z = lambda, sw1.w = gamma UCL_D_Vec sw1; /// sw2.x = biga, sw2.y = bigb, sw2.z = powerp, sw2.w = powerq UCL_D_Vec sw2; /// sw3.x = cut, sw3.y = cutsq, sw3.z = costheta UCL_D_Vec sw3; UCL_D_Vec elem2param; UCL_D_Vec map; int _nparams,_nelements; UCL_Texture sw1_tex, sw2_tex, sw3_tex; private: bool _allocated; void loop(const bool _eflag, const bool _vflag, const int evatom); }; } #endif